Information card for entry 7212487

Structure parameters

• Common name: propylammonium diphenylacetate
• Formula: C17 H21 N O2
• Calculated formula: C17 H21 N O2
• SMILES: O=C([O-])C(c1ccccc1)c1ccccc1.[NH3+]CCC
• Title of publication: Packing motifs in organic ammonium carboxylate salts: extension of the ring-stacking and ring-laddering concepts
• Authors of publication: Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2398
• a: 14.529 ± 0.012 Å
• b: 5.882 ± 0.005 Å
• c: 17.727 ± 0.015 Å
• α: 90°
• β: 101.346 ± 0.012°
• γ: 90°
• Cell volume: 1485 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No